4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 534401
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(oc1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1coc(n1)C)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)19-12-23(11-18-13-26-15(3)22-18)9-8-20(25)24(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3
• InChIKey: BLYRADLVJBLZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1124554
• LogD (pH = 7.4): 2.3219998
• Log P: 2.4161966
• 摩尔折射率: 97.9026 cm^3
• 极化性: 37.753597 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5